(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H30N4O3 — CID 56897449

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)CCN3CCCO3)CC[C@H]21
InChIInChI=1S/C17H30N4O3/c1-18-7-11-21-15-5-9-19(13-14(15)3-4-17(21)23)16(22)6-10-20-8-2-12-24-20/h14-15,18H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyBDOZCVLOSKCORD-LSDHHAIUSA-N
MW338.45 g/mol
LogP0.07
Rot. Bonds6

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56897449) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56897449
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)CCN3CCCO3)CC[C@H]21
InChIInChI=1S/C17H30N4O3/c1-18-7-11-21-15-5-9-19(13-14(15)3-4-17(21)23)16(22)6-10-20-8-2-12-24-20/h14-15,18H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyBDOZCVLOSKCORD-LSDHHAIUSA-N
XLogP0.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56899169
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903174
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890706
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-phenylmethoxyacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56881410
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methylsulfanylphenyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70760387
(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(3-methylphenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56891558
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154887102
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907132
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903118
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56897449) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)CCN3CCCO3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BDOZCVLOSKCORD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-18-7-11-21-15-5-9-19(13-14(15)3-4-17(21)23)16(22)6-10-20-8-2-12-24-20/h14-15,18H,2-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 338.45 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56897449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).